(8R)-6-(2-hydroxyethyl)-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201727
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: N12[C@@H](C(=O)N(CC2=O)CCO)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: OCCN1CC(=O)N2[C@@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O3/c1-15(2)16-7-9-17(10-8-16)24-23-19(18-5-3-4-6-20(18)26-23)13-21-25(31)27(11-12-29)14-22(30)28(21)24/h3-10,15,21,24,26,29H,11-14H2,1-2H3/t21-,24?/m1/s1
• InChIKey: MFIANQFLIUSQRQ-CILPGNKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-(2-hydroxyethyl)-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8R)-6-(2-hydroxyethyl)-2-(4-isopropylphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164257637
• PubChem CID: 16399914

CALCULATED PROPERTIES

• Molar Refractivity: 118.7978 cm^3
• Polarizability: 46.874866 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.025335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.571014
• LogD (pH = 7.4): 2.571014
• Log P: 2.571014

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds